2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid

C23H26F2N2O3 — CID 58977973

IUPAC2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1CC2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H26F2N2O3/c1-26-14-23(19-12-17(24)2-5-21(19)26)6-8-27(9-7-23)13-16(22(29)30)10-15-11-18(28)3-4-20(15)25/h2-5,11-12,16,28H,6-10,13-14H2,1H3,(H,29,30)
InChIKeyHZMMCHGYJOBVRB-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.40
Rot. Bonds5

About 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 58977973) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID58977973
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1CC2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H26F2N2O3/c1-26-14-23(19-12-17(24)2-5-21(19)26)6-8-27(9-7-23)13-16(22(29)30)10-15-11-18(28)3-4-20(15)25/h2-5,11-12,16,28H,6-10,13-14H2,1H3,(H,29,30)
InChIKeyHZMMCHGYJOBVRB-UHFFFAOYSA-N
XLogP3.40
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid (CID 58977973) is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid is CN1CC2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is HZMMCHGYJOBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-26-14-23(19-12-17(24)2-5-21(19)26)6-8-27(9-7-23)13-16(22(29)30)10-15-11-18(28)3-4-20(15)25/h2-5,11-12,16,28H,6-10,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 58977973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).